USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Set 1.1: A 4 THR OG1 : rot 105:sc= 1.51 USER MOD Set 1.2: A 6 SER OG : rot 79:sc= 0.776 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0768 (180deg=-0.0768) USER MOD Single : A 5 LYS NZ :NH3+ -135:sc= -2.06! (180deg=-4.77!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.162 0.812 8.054 1.00 0.00 N ATOM 2 CA GLY A 1 10.802 2.042 8.502 1.00 0.00 C ATOM 3 C GLY A 1 11.805 2.609 7.506 1.00 0.00 C ATOM 4 O GLY A 1 11.849 3.821 7.292 1.00 0.00 O ATOM 0 H2 GLY A 1 9.494 0.484 8.780 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.034 2.791 8.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.310 1.853 9.448 1.00 0.00 H new ATOM 8 N ARG A 2 12.622 1.733 6.913 1.00 0.00 N ATOM 9 CA ARG A 2 13.649 2.148 5.948 1.00 0.00 C ATOM 10 C ARG A 2 13.066 3.007 4.825 1.00 0.00 C ATOM 11 O ARG A 2 12.116 2.605 4.158 1.00 0.00 O ATOM 12 CB ARG A 2 14.332 0.919 5.341 1.00 0.00 C ATOM 13 CG ARG A 2 15.024 0.029 6.361 1.00 0.00 C ATOM 14 CD ARG A 2 15.613 -1.213 5.706 1.00 0.00 C ATOM 15 NE ARG A 2 16.646 -0.886 4.720 1.00 0.00 N ATOM 16 CZ ARG A 2 17.834 -0.351 5.021 1.00 0.00 C ATOM 17 NH1 ARG A 2 18.175 -0.119 6.287 1.00 0.00 N ATOM 18 NH2 ARG A 2 18.692 -0.059 4.049 1.00 0.00 N ATOM 0 H ARG A 2 12.593 0.728 7.084 1.00 0.00 H new ATOM 0 HA ARG A 2 14.378 2.749 6.492 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.588 0.330 4.806 1.00 0.00 H new ATOM 0 HB3 ARG A 2 15.066 1.250 4.606 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.815 0.590 6.858 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.311 -0.267 7.131 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.039 -1.859 6.474 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.817 -1.777 5.221 1.00 0.00 H new ATOM 0 HE ARG A 2 16.446 -1.079 3.739 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.527 -0.350 7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 2 19.084 0.289 6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.443 -0.243 3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.599 0.349 4.275 1.00 0.00 H new ATOM 32 N CYS A 3 13.657 4.186 4.616 1.00 0.00 N ATOM 33 CA CYS A 3 13.211 5.103 3.564 1.00 0.00 C ATOM 34 C CYS A 3 14.235 5.161 2.429 1.00 0.00 C ATOM 35 O CYS A 3 15.443 5.167 2.676 1.00 0.00 O ATOM 36 CB CYS A 3 12.990 6.509 4.133 1.00 0.00 C ATOM 37 SG CYS A 3 11.809 6.585 5.521 1.00 0.00 S ATOM 0 H CYS A 3 14.447 4.529 5.163 1.00 0.00 H new ATOM 0 HA CYS A 3 12.267 4.728 3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.948 6.908 4.466 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.634 7.159 3.334 1.00 0.00 H new ATOM 42 N THR A 4 13.749 5.208 1.186 1.00 0.00 N ATOM 43 CA THR A 4 14.632 5.272 0.020 1.00 0.00 C ATOM 44 C THR A 4 15.249 6.661 -0.125 1.00 0.00 C ATOM 45 O THR A 4 14.680 7.653 0.336 1.00 0.00 O ATOM 46 CB THR A 4 13.894 4.911 -1.287 1.00 0.00 C ATOM 47 OG1 THR A 4 12.807 5.815 -1.510 1.00 0.00 O ATOM 48 CG2 THR A 4 13.370 3.483 -1.241 1.00 0.00 C ATOM 0 H THR A 4 12.754 5.203 0.962 1.00 0.00 H new ATOM 0 HA THR A 4 15.419 4.537 0.189 1.00 0.00 H new ATOM 0 HB THR A 4 14.606 4.994 -2.108 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.046 6.445 -2.221 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.854 3.254 -2.174 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.204 2.794 -1.109 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.676 3.377 -0.407 1.00 0.00 H new ATOM 56 N LYS A 5 16.415 6.729 -0.772 1.00 0.00 N ATOM 57 CA LYS A 5 17.107 8.002 -0.980 1.00 0.00 C ATOM 58 C LYS A 5 16.562 8.738 -2.217 1.00 0.00 C ATOM 59 O LYS A 5 17.299 9.446 -2.907 1.00 0.00 O ATOM 60 CB LYS A 5 18.616 7.758 -1.120 1.00 0.00 C ATOM 61 CG LYS A 5 19.457 9.027 -1.070 1.00 0.00 C ATOM 62 CD LYS A 5 20.953 8.730 -1.105 1.00 0.00 C ATOM 63 CE LYS A 5 21.410 8.201 -2.461 1.00 0.00 C ATOM 64 NZ LYS A 5 20.940 6.810 -2.724 1.00 0.00 N ATOM 0 H LYS A 5 16.898 5.919 -1.160 1.00 0.00 H new ATOM 0 HA LYS A 5 16.927 8.637 -0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 5 18.941 7.088 -0.324 1.00 0.00 H new ATOM 0 HB3 LYS A 5 18.805 7.246 -2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 5 19.196 9.667 -1.913 1.00 0.00 H new ATOM 0 HG3 LYS A 5 19.220 9.582 -0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 5 21.507 9.638 -0.867 1.00 0.00 H new ATOM 0 HD3 LYS A 5 21.194 7.999 -0.333 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.040 8.860 -3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 5 22.499 8.228 -2.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 21.724 6.246 -3.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 20.609 6.382 -1.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 20.159 6.831 -3.410 1.00 0.00 H new ATOM 78 N SER A 6 15.263 8.576 -2.485 1.00 0.00 N ATOM 79 CA SER A 6 14.618 9.231 -3.621 1.00 0.00 C ATOM 80 C SER A 6 13.945 10.531 -3.182 1.00 0.00 C ATOM 81 O SER A 6 14.014 10.909 -2.011 1.00 0.00 O ATOM 82 CB SER A 6 13.587 8.292 -4.258 1.00 0.00 C ATOM 83 OG SER A 6 12.562 7.953 -3.338 1.00 0.00 O ATOM 0 H SER A 6 14.638 7.994 -1.927 1.00 0.00 H new ATOM 0 HA SER A 6 15.383 9.470 -4.360 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.149 8.770 -5.134 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.083 7.385 -4.604 1.00 0.00 H new ATOM 0 HG SER A 6 11.919 8.690 -3.279 1.00 0.00 H new ATOM 89 N ILE A 7 13.286 11.205 -4.124 1.00 0.00 N ATOM 90 CA ILE A 7 12.592 12.457 -3.832 1.00 0.00 C ATOM 91 C ILE A 7 11.293 12.555 -4.634 1.00 0.00 C ATOM 92 O ILE A 7 11.321 12.701 -5.858 1.00 0.00 O ATOM 93 CB ILE A 7 13.478 13.687 -4.152 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.755 13.677 -3.301 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.701 14.980 -3.932 1.00 0.00 C ATOM 96 CD1 ILE A 7 14.503 13.800 -1.811 1.00 0.00 C ATOM 0 H ILE A 7 13.219 10.904 -5.096 1.00 0.00 H new ATOM 0 HA ILE A 7 12.365 12.456 -2.766 1.00 0.00 H new ATOM 0 HB ILE A 7 13.767 13.632 -5.201 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.300 12.752 -3.492 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.398 14.497 -3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.340 15.832 -4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.828 14.995 -4.584 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.379 15.038 -2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 7 15.454 13.785 -1.279 1.00 0.00 H new ATOM 0 HD12 ILE A 7 13.987 14.738 -1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 7 13.887 12.966 -1.476 1.00 0.00 H new ATOM 108 N PRO A 8 10.131 12.484 -3.952 1.00 0.00 N ATOM 109 CA PRO A 8 10.060 12.309 -2.492 1.00 0.00 C ATOM 110 C PRO A 8 10.492 10.908 -2.048 1.00 0.00 C ATOM 111 O PRO A 8 10.206 9.920 -2.727 1.00 0.00 O ATOM 112 CB PRO A 8 8.579 12.537 -2.180 1.00 0.00 C ATOM 113 CG PRO A 8 7.867 12.175 -3.437 1.00 0.00 C ATOM 114 CD PRO A 8 8.789 12.560 -4.561 1.00 0.00 C ATOM 0 HA PRO A 8 10.731 12.990 -1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.250 11.917 -1.346 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.388 13.573 -1.901 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.642 11.109 -3.465 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.917 12.704 -3.513 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.694 11.880 -5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.573 13.562 -4.931 1.00 0.00 H new ATOM 122 N PRO A 9 11.190 10.805 -0.896 1.00 0.00 N ATOM 123 CA PRO A 9 11.661 9.518 -0.361 1.00 0.00 C ATOM 124 C PRO A 9 10.517 8.536 -0.115 1.00 0.00 C ATOM 125 O PRO A 9 9.468 8.912 0.412 1.00 0.00 O ATOM 126 CB PRO A 9 12.330 9.895 0.966 1.00 0.00 C ATOM 127 CG PRO A 9 12.648 11.345 0.841 1.00 0.00 C ATOM 128 CD PRO A 9 11.572 11.932 -0.027 1.00 0.00 C ATOM 0 HA PRO A 9 12.328 9.014 -1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.666 9.708 1.810 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.232 9.306 1.134 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.666 11.826 1.819 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.632 11.492 0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.728 12.289 0.563 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.939 12.780 -0.605 1.00 0.00 H new ATOM 136 N ILE A 10 10.729 7.276 -0.494 1.00 0.00 N ATOM 137 CA ILE A 10 9.720 6.238 -0.309 1.00 0.00 C ATOM 138 C ILE A 10 10.056 5.384 0.908 1.00 0.00 C ATOM 139 O ILE A 10 10.967 4.554 0.865 1.00 0.00 O ATOM 140 CB ILE A 10 9.605 5.330 -1.553 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.273 6.166 -2.794 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.547 4.255 -1.333 1.00 0.00 C ATOM 143 CD1 ILE A 10 9.214 5.360 -4.075 1.00 0.00 C ATOM 0 H ILE A 10 11.591 6.951 -0.931 1.00 0.00 H new ATOM 0 HA ILE A 10 8.763 6.737 -0.156 1.00 0.00 H new ATOM 0 HB ILE A 10 10.565 4.839 -1.714 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.313 6.660 -2.642 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.022 6.951 -2.903 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.479 3.624 -2.219 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.822 3.644 -0.473 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.582 4.727 -1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.974 6.019 -4.909 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.180 4.887 -4.252 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.445 4.592 -3.987 1.00 0.00 H new ATOM 155 N CYS A 11 9.322 5.600 1.993 1.00 0.00 N ATOM 156 CA CYS A 11 9.548 4.856 3.227 1.00 0.00 C ATOM 157 C CYS A 11 8.818 3.518 3.226 1.00 0.00 C ATOM 158 O CYS A 11 7.649 3.427 2.847 1.00 0.00 O ATOM 159 CB CYS A 11 9.125 5.678 4.442 1.00 0.00 C ATOM 160 SG CYS A 11 10.078 7.215 4.667 1.00 0.00 S ATOM 0 H CYS A 11 8.566 6.283 2.044 1.00 0.00 H new ATOM 0 HA CYS A 11 10.618 4.656 3.287 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.068 5.929 4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.229 5.064 5.337 1.00 0.00 H new ATOM 165 N PHE A 12 9.528 2.488 3.673 1.00 0.00 N ATOM 166 CA PHE A 12 8.985 1.136 3.759 1.00 0.00 C ATOM 167 C PHE A 12 8.156 0.972 5.027 1.00 0.00 C ATOM 168 O PHE A 12 8.349 1.703 6.001 1.00 0.00 O ATOM 169 CB PHE A 12 10.115 0.096 3.748 1.00 0.00 C ATOM 170 CG PHE A 12 10.794 -0.075 2.414 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.211 1.023 1.676 1.00 0.00 C ATOM 172 CD2 PHE A 12 11.017 -1.343 1.901 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.834 0.858 0.455 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.639 -1.513 0.680 1.00 0.00 C ATOM 175 CZ PHE A 12 12.048 -0.411 -0.044 1.00 0.00 C ATOM 0 H PHE A 12 10.496 2.566 3.986 1.00 0.00 H new ATOM 0 HA PHE A 12 8.346 0.976 2.891 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.862 0.382 4.488 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.709 -0.866 4.061 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.046 2.019 2.061 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.700 -2.209 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.154 1.721 -0.109 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.805 -2.507 0.292 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.535 -0.542 -0.999 1.00 0.00 H new ATOM 185 N PRO A 13 7.227 0.001 5.037 1.00 0.00 N ATOM 186 CA PRO A 13 6.375 -0.268 6.202 1.00 0.00 C ATOM 187 C PRO A 13 7.195 -0.589 7.450 1.00 0.00 C ATOM 188 O PRO A 13 6.750 -0.348 8.574 1.00 0.00 O ATOM 189 CB PRO A 13 5.537 -1.477 5.770 1.00 0.00 C ATOM 190 CG PRO A 13 5.591 -1.466 4.280 1.00 0.00 C ATOM 191 CD PRO A 13 6.944 -0.923 3.925 1.00 0.00 C ATOM 0 HA PRO A 13 5.770 0.596 6.476 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.943 -2.404 6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.511 -1.396 6.129 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.454 -2.469 3.876 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.798 -0.844 3.864 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.691 -1.713 3.856 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.934 -0.408 2.964 1.00 0.00 H new ATOM 199 N ASP A 14 8.401 -1.121 7.241 1.00 0.00 N ATOM 200 CA ASP A 14 9.297 -1.463 8.341 1.00 0.00 C ATOM 201 C ASP A 14 9.990 -0.215 8.898 1.00 0.00 C ATOM 202 O ASP A 14 10.354 -0.180 10.075 1.00 0.00 O ATOM 203 CB ASP A 14 10.336 -2.500 7.884 1.00 0.00 C ATOM 204 CG ASP A 14 11.124 -2.060 6.659 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.919 -1.104 6.770 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.941 -2.673 5.586 1.00 0.00 O ATOM 0 H ASP A 14 8.778 -1.324 6.315 1.00 0.00 H new ATOM 0 HA ASP A 14 8.699 -1.899 9.141 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.029 -2.696 8.703 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.829 -3.440 7.664 1.00 0.00 H new TER 211 ASP A 14